(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H21N3OS2 — CID 8721842

IUPAC(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(C)C3=O)cc2c1
InChIInChI=1S/C20H21N3OS2/c1-13-6-7-16-14(10-13)11-15(12-17-19(24)22(2)20(25)26-17)18(21-16)23-8-4-3-5-9-23/h6-7,10-12H,3-5,8-9H2,1-2H3/b17-12-
InChIKeyMECQKOGAAZIEFH-ATVHPVEESA-N
MW383.54 g/mol
LogP4.36
Rot. Bonds2

About (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 8721842) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID8721842
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(C)C3=O)cc2c1
InChIInChI=1S/C20H21N3OS2/c1-13-6-7-16-14(10-13)11-15(12-17-19(24)22(2)20(25)26-17)18(21-16)23-8-4-3-5-9-23/h6-7,10-12H,3-5,8-9H2,1-2H3/b17-12-
InChIKeyMECQKOGAAZIEFH-ATVHPVEESA-N
XLogP4.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473480
(5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473656
(5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473661
ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate
CID 23473734
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473783
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473800
1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
CID 23473869
(5Z)-3-benzyl-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473457
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473784
(5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473514
ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate
CID 23473740
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473796

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 8721842) is (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(C)C3=O)cc2c1.
What is the InChIKey of (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MECQKOGAAZIEFH-ATVHPVEESA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-13-6-7-16-14(10-13)11-15(12-17-19(24)22(2)20(25)26-17)18(21-16)23-8-4-3-5-9-23/h6-7,10-12H,3-5,8-9H2,1-2H3/b17-12-.
What are the key properties of (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 383.54 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 8721842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).